position listlengths 1 20 | node_class listlengths 1 20 | unitcell listlengths 3 3 | labels dict |
|---|---|---|---|
[
[
0.625,
0.375,
0.25
],
[
0.25,
0.625,
0.375
],
[
0.75,
0.875,
0.125
],
[
0.875,
0.125,
0.75
],
[
0.375,
0.25,
0.625
],
[
0.125,
0.75,
0.875
],
[
0.5,
0,
0.829846
],
[
0.170154,
0.170154,
0.17... | [
58,
58,
58,
58,
58,
58,
83,
83,
83,
83,
83,
83,
83,
83,
46,
46,
46,
46,
46,
46
] | [
[
8.232659906131204,
0,
-2.9106848226880797
],
[
-4.116329951696813,
7.129692620217505,
-2.9106848226880797
],
[
0,
0,
8.73205447
]
] | {
"object": {
"material_id": "mp-582142",
"formation_energy_per_atom": -0.792716368,
"band_gap": 0,
"pretty_formula": "Ce3Bi4Pd3",
"e_above_hull": 0,
"elements": "['Bi', 'Ce', 'Pd']",
"spacegroup.number": 220
}
} |
[
[
0,
0,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
]
] | [
69,
49,
49,
49
] | [
[
4.61638,
0,
2.8267174953239293e-16
],
[
-2.8267174953239293e-16,
4.61638,
2.8267174953239293e-16
],
[
0,
0,
4.61638
]
] | {
"object": {
"material_id": "mp-21177",
"formation_energy_per_atom": -0.3584388741666671,
"band_gap": 0,
"pretty_formula": "TmIn3",
"e_above_hull": 0,
"elements": "['Tm', 'In']",
"spacegroup.number": 221
}
} |
[
[
0.679351,
0.679351,
0
],
[
0.320649,
0.320649,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.862916,
0.862916,
0
],
[
0.137084,
0.137084,
0
]
] | [
59,
59,
60,
60,
51,
51
] | [
[
4.46639473144565,
0,
-8.373099456988557
],
[
-0.27923149046493256,
4.457657644079252,
-8.373099456988557
],
[
0,
0,
9.48986177
]
] | {
"object": {
"material_id": "mp-1219742",
"formation_energy_per_atom": -0.9178566666666668,
"band_gap": 0,
"pretty_formula": "PrNdSb",
"e_above_hull": 0.0045779227777771,
"elements": "['Nd', 'Pr', 'Sb']",
"spacegroup.number": 139
}
} |
[
[
0.5,
0,
0.091747
],
[
0,
0.5,
0.908253
],
[
0,
0,
0.954611
],
[
0.5,
0.5,
0.045389
],
[
0.5,
0.5,
0.6891
],
[
0,
0,
0.3109
]
] | [
22,
22,
7,
7,
17,
17
] | [
[
3.27536,
0,
2.0055795700276374e-16
],
[
-2.428895881208108e-16,
3.966688,
2.428895881208108e-16
],
[
0,
0,
8.402487
]
] | {
"object": {
"material_id": "mp-27850",
"formation_energy_per_atom": -1.859730766111112,
"band_gap": 0.5605000000000002,
"pretty_formula": "TiNCl",
"e_above_hull": 0,
"elements": "['Ti', 'N', 'Cl']",
"spacegroup.number": 59
}
} |
[
[
0.420051,
0.420051,
0.634769
],
[
0.579949,
0.579949,
0.365231
],
[
0.354945,
0.354945,
0.9956
],
[
0.280249,
0.280249,
0.382273
],
[
0.719751,
0.719751,
0.617727
],
[
0.645055,
0.645055,
0.0044
],
[
0.23629,
0... | [
3,
3,
23,
23,
23,
23,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] | [
[
6.371194287041064,
0,
1.171317866475106
],
[
5.299223378678228,
3.5369970633426884,
1.171317866475106
],
[
0,
0,
10.57628253
]
] | {
"object": {
"material_id": "mp-752634",
"formation_energy_per_atom": -2.805580206929824,
"band_gap": 0,
"pretty_formula": "Li2V4O5F8",
"e_above_hull": 0.0737731328654982,
"elements": "['F', 'Li', 'O', 'V']",
"spacegroup.number": 12
}
} |
[
[
0.010299,
0.491494,
0.824154
],
[
0.510299,
0.508506,
0.175846
],
[
0.510299,
0.175846,
0.508506
],
[
0.010299,
0.824154,
0.491494
],
[
0.996017,
0.166325,
0.166325
],
[
0.496017,
0.833675,
0.833675
],
[
0.410255,
... | [
3,
3,
3,
3,
14,
14,
16,
16,
16,
16,
16,
16
] | [
[
6.013615,
0,
3.682277180527255e-16
],
[
-3.6069694604345145e-16,
5.890628159802201,
-3.325464240867819
],
[
0,
0,
6.76448169
]
] | {
"object": {
"material_id": "mp-1210789",
"formation_energy_per_atom": -1.307116054340278,
"band_gap": 3.1777,
"pretty_formula": "Li2SiS3",
"e_above_hull": 0,
"elements": "['Li', 'S', 'Si']",
"spacegroup.number": 36
}
} |
[
[
0.739703,
0.479406,
0.25
],
[
0.260297,
0.520594,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.457304,
0.914609,
0.25
],
[
0.542696,
0.085391,
0.75
],
[
0.05382,
0.107639,
0.25
],
[
0.94618,
0.892361... | [
55,
55,
93,
93,
47,
47,
16,
16,
16,
16,
16,
16
] | [
[
4.138409,
0,
2.5340446677062998e-16
],
[
-2.0692040002711294,
7.857283999540507,
4.975236596731544e-16
],
[
0,
0,
10.460546
]
] | {
"object": {
"material_id": "mp-1102595",
"formation_energy_per_atom": -1.3555667229537849,
"band_gap": 0.1721999999999992,
"pretty_formula": "CsNpAgS3",
"e_above_hull": 0,
"elements": "['Ag', 'Cs', 'Np', 'S']",
"spacegroup.number": 63
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
3,
69,
49,
49
] | [
[
4.420862353771052,
0,
2.5523860700000003
],
[
1.4736207845903508,
4.16802899872511,
2.5523860700000003
],
[
0,
0,
5.10477214
]
] | {
"object": {
"material_id": "mp-861665",
"formation_energy_per_atom": -0.3586373524999997,
"band_gap": 0,
"pretty_formula": "LiTmIn2",
"e_above_hull": 0,
"elements": "['Li', 'Tm', 'In']",
"spacegroup.number": 225
}
} |
[
[
0.793087,
0.819869,
0.655778
],
[
0.180131,
0.206913,
0.344222
],
[
0.999314,
0.000686,
0
],
[
0.679821,
0.705784,
0.435087
],
[
0.022408,
0.048808,
0.275425
],
[
0.951192,
0.977592,
0.724575
],
[
0.294216,
0.3... | [
23,
23,
27,
8,
8,
8,
8,
8,
8
] | [
[
4.729472482333922,
0,
1.708451851432056
],
[
3.4043198909454926,
3.2830650376236314,
1.708451851432056
],
[
0,
0,
6.73244601
]
] | {
"object": {
"material_id": "mp-1178823",
"formation_energy_per_atom": -2.0959530705555545,
"band_gap": 1.9461,
"pretty_formula": "V2CoO6",
"e_above_hull": 0.0290073666666668,
"elements": "['Co', 'O', 'V']",
"spacegroup.number": 5
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
67,
67,
12,
48
] | [
[
4.593449733248438,
0,
2.6520294400000006
],
[
1.5311499110828126,
4.3307459405593445,
2.6520294400000006
],
[
0,
0,
5.30405888
]
] | {
"object": {
"material_id": "mp-1184624",
"formation_energy_per_atom": -0.1873457899999997,
"band_gap": 0,
"pretty_formula": "Ho2MgCd",
"e_above_hull": 0.0085300774999996,
"elements": "['Cd', 'Ho', 'Mg']",
"spacegroup.number": 225
}
} |
[
[
0.5,
0,
0
],
[
0.5,
0,
0.5
],
[
0.833329,
0.6666666666666666,
0
],
[
0.166671,
0.3333333333333333,
0
],
[
0,
0,
0.707083
],
[
0.5,
0.5,
0.707361
],
[
0,
0.5,
0.707361
],
[
0,
0,
0.292917
]... | [
66,
66,
28,
28,
28,
28,
28,
28,
28,
28,
5,
5
] | [
[
4.980632,
0,
3.0497575182654402e-16
],
[
-2.490315998683216,
4.326845998190143,
3.0569150338386305e-16
],
[
0,
0,
6.955964
]
] | {
"object": {
"material_id": "mp-1102346",
"formation_energy_per_atom": -0.4904938898611111,
"band_gap": 0,
"pretty_formula": "DyNi4B",
"e_above_hull": 0,
"elements": "['B', 'Dy', 'Ni']",
"spacegroup.number": 191
}
} |
[
[
0,
0,
0
],
[
0.132701,
0.867299,
0.5
],
[
0.5,
0.132701,
0.867299
],
[
0.867299,
0.5,
0.132701
],
[
0.5,
0.867299,
0.132701
],
[
0.132701,
0.5,
0.867299
],
[
0.867299,
0.132701,
0.5
],
[
0.542538,
... | [
62,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5,
5,
5
] | [
[
5.7953349899977,
0,
-1.4447322455962732
],
[
-1.8491092300012453,
5.4924222982046675,
-1.4447322455962732
],
[
0,
0,
5.97270181
]
] | {
"object": {
"material_id": "mp-1105798",
"formation_energy_per_atom": -0.3477767657894737,
"band_gap": 0,
"pretty_formula": "Sm(Co2B)6",
"e_above_hull": 0,
"elements": "['B', 'Co', 'Sm']",
"spacegroup.number": 166
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.75
],
[
0.6666666666666666,
0.3333333333333333,
0.25
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666666666666,
0.3333333333333333,
0.75
],
[
0.3333333333333333,
0.6666666666666666,
0.25... | [
3,
3,
20,
20,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
[
5.20900778,
0,
3.18959735225533e-16
],
[
-2.6045036679697637,
4.511133194179992,
3.18959735225533e-16
],
[
0,
0,
9.89647
]
] | {
"object": {
"material_id": "mp-1211094",
"formation_energy_per_atom": -3.5681766325925923,
"band_gap": 2.6299,
"pretty_formula": "LiCaVF6",
"e_above_hull": 0,
"elements": "['Ca', 'F', 'Li', 'V']",
"spacegroup.number": 163
}
} |
[
[
0.401296,
0.401296,
0.351894
],
[
0.598704,
0.598704,
0.648106
],
[
0.147379,
0.147379,
0.091827
],
[
0.852621,
0.852621,
0.908173
],
[
0.322097,
0.322097,
0.989161
],
[
0.677903,
0.677903,
0.010839
],
[
0.125662,
... | [
19,
19,
22,
22,
8,
8,
8,
8,
8
] | [
[
5.993522544641004,
0,
0.9517759599336298
],
[
4.7844642922305685,
3.6098772734665956,
0.9517759599336298
],
[
0,
0,
6.73078759
]
] | {
"object": {
"material_id": "mp-28075",
"formation_energy_per_atom": -3.062335458629631,
"band_gap": 3.2018,
"pretty_formula": "K2Ti2O5",
"e_above_hull": 0,
"elements": "['K', 'O', 'Ti']",
"spacegroup.number": 12
}
} |
[
[
0.75,
0.008092,
0.707063
],
[
0.25,
0.491908,
0.207063
],
[
0.75,
0.508092,
0.792937
],
[
0.25,
0.991908,
0.292937
],
[
0.75,
0.803217,
0.081007
],
[
0.25,
0.196783,
0.918993
],
[
0.25,
0.696783,
0.581007
... | [
67,
67,
67,
67,
28,
28,
28,
28,
32,
32,
32,
32
] | [
[
4.225569,
0,
2.587414775213141e-16
],
[
-4.22405296426585e-16,
6.898402,
4.22405296426585e-16
],
[
0,
0,
7.275613
]
] | {
"object": {
"material_id": "mp-542171",
"formation_energy_per_atom": -0.8042653183333334,
"band_gap": 0,
"pretty_formula": "HoNiGe",
"e_above_hull": 0,
"elements": "['Ge', 'Ho', 'Ni']",
"spacegroup.number": 62
}
} |
[
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
]
] | [
3,
71,
71,
49
] | [
[
4.472124051529574,
0,
2.5819820250000003
],
[
1.490708017176525,
4.2163589908586925,
2.5819820250000003
],
[
0,
0,
5.16396405
]
] | {
"object": {
"material_id": "mp-976595",
"formation_energy_per_atom": -0.2279384508333333,
"band_gap": 0,
"pretty_formula": "LiLu2In",
"e_above_hull": 0.0244880709615382,
"elements": "['In', 'Li', 'Lu']",
"spacegroup.number": 225
}
} |
[
[
0,
0,
0
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0.653767,
0.653767,
0
],
[
0.346233,
0.346233,
0
]
] | [
56,
27,
27,
32,
32
] | [
[
3.8426246883988577,
0,
-5.610664304432024
],
[
-0.36835492556584537,
3.8249286457009624,
-5.610664304432024
],
[
0,
0,
6.80039105
]
] | {
"object": {
"material_id": "mp-1070253",
"formation_energy_per_atom": -0.3780845060000004,
"band_gap": 0,
"pretty_formula": "Ba(CoGe)2",
"e_above_hull": 0,
"elements": "['Ba', 'Co', 'Ge']",
"spacegroup.number": 139
}
} |
[
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
]
] | [
13,
13,
13,
43
] | [
[
3.522972173405232,
0,
-3.353523468180463
],
[
-0.6475257888056252,
3.462952972163965,
-3.353523468180463
],
[
0,
0,
4.86389274
]
] | {
"object": {
"material_id": "mp-867347",
"formation_energy_per_atom": -0.3188064674999999,
"band_gap": 0,
"pretty_formula": "Al3Tc",
"e_above_hull": 0.0578702428571427,
"elements": "['Al', 'Tc']",
"spacegroup.number": 139
}
} |
[
[
0.806884,
0.694865,
0.50175
],
[
0.193116,
0.305135,
0.49825
],
[
0.193116,
0.694865,
0.887981
],
[
0.806884,
0.305135,
0.112019
],
[
0.694865,
0.50175,
0.806884
],
[
0.305135,
0.49825,
0.193116
],
[
0.694865,
... | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
27,
27,
27,
27,
27,
27,
50
] | [
[
8.146620765197502,
0,
-2.880265392694824
],
[
-4.0733103812442675,
7.0551805384408715,
-2.880265392694824
],
[
0,
0,
8.64079618
]
] | {
"object": {
"material_id": "mp-1209134",
"formation_energy_per_atom": -0.2122323818421047,
"band_gap": 0,
"pretty_formula": "Sm12Co6Sn",
"e_above_hull": 0,
"elements": "['Co', 'Sm', 'Sn']",
"spacegroup.number": 204
}
} |
[
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.743688,
0.302273
],
[
0.5,
0.206612,
0.285216
],
[
0,
0.256312,
0.697727
],
[
0.5,
0.793388,
0.714784
]
] | [
3,
28,
28,
8,
8,
8,
8
] | [
[
2.813519,
0,
1.722783518845131e-16
],
[
-2.8961397745967334e-16,
4.729755185924854,
1.6085128604275911
],
[
0,
0,
5.13607003
]
] | {
"object": {
"material_id": "mvc-16803",
"formation_energy_per_atom": -1.182512773333333,
"band_gap": 0.0827,
"pretty_formula": "Li(NiO2)2",
"e_above_hull": 0.0405054969642888,
"elements": "['Li', 'Ni', 'O']",
"spacegroup.number": 10
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
12,
83
] | [
[
3.5758495457698034,
0,
3.214120380912751
],
[
1.4326822472900569,
3.276296926757711,
3.214120380912751
],
[
0,
0,
4.80804242
]
] | {
"object": {
"material_id": "mp-1039305",
"formation_energy_per_atom": -0.0928043899999999,
"band_gap": 0,
"pretty_formula": "MgBi",
"e_above_hull": 0.071162881666666,
"elements": "['Mg', 'Bi']",
"spacegroup.number": 166
}
} |
[
[
0,
0,
0
],
[
0.6666666666666666,
0.3333333333333333,
0.374386
],
[
0.3333333333333333,
0.6666666666666666,
0.625614
],
[
0.6666666666666666,
0.3333333333333333,
0.728345
],
[
0.3333333333333333,
0.6666666666666666,
0.271655
]
] | [
38,
13,
13,
32,
32
] | [
[
4.25926998,
0,
2.6080506738557054e-16
],
[
-2.129634971330135,
3.6886360150354895,
2.6080506738557054e-16
],
[
0,
0,
7.482732
]
] | {
"object": {
"material_id": "mp-1070483",
"formation_energy_per_atom": -0.394390821333333,
"band_gap": 0,
"pretty_formula": "Sr(AlGe)2",
"e_above_hull": 0,
"elements": "['Al', 'Ge', 'Sr']",
"spacegroup.number": 164
}
} |
[
[
0.000067,
0.999913,
0.000082
],
[
0.18049,
0.182401,
0.493368
],
[
0.819303,
0.817594,
0.50662
],
[
0.578677,
0.572389,
0.276681
],
[
0.4213,
0.42763,
0.723391
],
[
0.645233,
0.631567,
0.087171
],
[
0.355123,
0... | [
56,
26,
26,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
4.7299044435653235,
0,
1.3750810402593814
],
[
2.2246551764035254,
4.123538343683249,
1.51194546094842
],
[
0,
0,
8.57577155
]
] | {
"object": {
"material_id": "mp-1105162",
"formation_energy_per_atom": -2.6276639720512813,
"band_gap": 3.5212,
"pretty_formula": "BaFe2(PO4)2",
"e_above_hull": 0.0081913280769239,
"elements": "['Ba', 'Fe', 'O', 'P']",
"spacegroup.number": 2
}
} |
[
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.719323,
0.780564,
0.468528
],
[
0.780677,
0.280564,
0.031472
],
[
0.280677,
0.219436,
0.531472
],
[
0.219323,
0.719436,
0.96... | [
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.350731,
0,
3.2763777961242577e-16
],
[
-3.3177402417654605e-16,
5.418281,
3.3177402417654605e-16
],
[
0,
0,
7.618854
]
] | {
"object": {
"material_id": "mvc-5096",
"formation_energy_per_atom": -2.179956578125001,
"band_gap": 1.4306,
"pretty_formula": "WO3",
"e_above_hull": 0.0049912006249996,
"elements": "['W', 'O']",
"spacegroup.number": 62
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0
],
[
0.75,
0.25,
0.5
],
[
0.25,
0.75,
0.5
]
] | [
26,
50,
45,
45
] | [
[
3.713784593442051,
0,
-2.7207207277921017
],
[
-0.9547674267532738,
3.588957392795082,
-2.7207207277921017
],
[
0,
0,
4.60375035
]
] | {
"object": {
"material_id": "mp-1018062",
"formation_energy_per_atom": -0.3010269087499999,
"band_gap": 0,
"pretty_formula": "FeSnRh2",
"e_above_hull": 0,
"elements": "['Fe', 'Sn', 'Rh']",
"spacegroup.number": 139
}
} |
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.242072
],
[
0.5,
0.5,
0.757928
]
] | [
25,
13,
45,
45
] | [
[
3.030145,
0,
1.8554286876011784e-16
],
[
-1.8554286876011784e-16,
3.030145,
1.8554286876011784e-16
],
[
0,
0,
6.085951
]
] | {
"object": {
"material_id": "mp-1221702",
"formation_energy_per_atom": -0.6533019769827586,
"band_gap": 0,
"pretty_formula": "MnAlRh2",
"e_above_hull": 0.0304270824999992,
"elements": "['Al', 'Mn', 'Rh']",
"spacegroup.number": 123
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.765196,
0.234804,
0.234804
],
[
0.234804,
0.765196,
0.765196
],
[
0.234804,
0.765196,
0.234804
],
[
0.765196,
0.2348... | [
19,
19,
19,
67,
17,
17,
17,
17,
17,
17
] | [
[
6.833924517846049,
0,
3.945568160000001
],
[
2.2779748392820167,
6.443085824914598,
3.945568160000001
],
[
0,
0,
7.89113632
]
] | {
"object": {
"material_id": "mp-1206199",
"formation_energy_per_atom": -2.4275748598999995,
"band_gap": 4.7169,
"pretty_formula": "K3HoCl6",
"e_above_hull": 0.0639942222500007,
"elements": "['Cl', 'Ho', 'K']",
"spacegroup.number": 225
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.892507,
0.892507,
0.892507
],
[
0.107493,
0.107493,
0.107493
]
] | [
29,
45,
8,
8
] | [
[
3.026622715597062,
0,
5.180476268807277
],
[
1.402409439972727,
2.6821060428781553,
5.180476268807277
],
[
0,
0,
5.99981504
]
] | {
"object": {
"material_id": "mp-14116",
"formation_energy_per_atom": -0.961200615,
"band_gap": 0.8306000000000004,
"pretty_formula": "CuRhO2",
"e_above_hull": 0,
"elements": "['Cu', 'Rh', 'O']",
"spacegroup.number": 166
}
} |
[
[
0,
0.506051,
0.472
],
[
0.5,
0.006706,
0.036652
],
[
0.5,
0.492425,
0.539364
],
[
0,
0.991986,
0.961594
],
[
0.252137,
0.500652,
0.001396
],
[
0.252389,
0.999315,
0.500355
],
[
0.747611,
0.999315,
0.500355
... | [
38,
20,
20,
20,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
7.621994,
0,
4.667125277610166e-16
],
[
-3.299228844086256e-16,
5.388049593373873,
0.015881834674841555
],
[
0,
0,
5.41459152
]
] | {
"object": {
"material_id": "mp-1094044",
"formation_energy_per_atom": -2.4792869534195403,
"band_gap": 0,
"pretty_formula": "SrCa3Mn4O12",
"e_above_hull": 0.0489171151428458,
"elements": "['Ca', 'Mn', 'O', 'Sr']",
"spacegroup.number": 6
}
} |
[
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
21,
21,
21,
50,
5
] | [
[
4.658549,
0,
2.8525385607605513e-16
],
[
-2.8525385607605513e-16,
4.658549,
2.8525385607605513e-16
],
[
0,
0,
4.658549
]
] | {
"object": {
"material_id": "mp-10139",
"formation_energy_per_atom": -0.6085225358333333,
"band_gap": 0,
"pretty_formula": "Sc3SnB",
"e_above_hull": 0.0077539575000002,
"elements": "['Sc', 'Sn', 'B']",
"spacegroup.number": 221
}
} |
[
[
0.614475,
0.385525,
0.25
],
[
0.385525,
0.614475,
0.75
],
[
0.429487,
0.570513,
0.25
],
[
0.570513,
0.429487,
0.75
],
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.817617,
0.182383,
0.050909
],
[
0.182383,
0.... | [
58,
58,
13,
13,
13,
13,
13,
13,
13,
13,
46,
46
] | [
[
8.19058509,
0,
5.015286906806268e-16
],
[
-7.075839545164824,
4.125309545671933,
5.015286906806268e-16
],
[
0,
0,
6.674908
]
] | {
"object": {
"material_id": "mp-1213792",
"formation_energy_per_atom": -0.5994124408333329,
"band_gap": 0,
"pretty_formula": "CeAl4Pd",
"e_above_hull": 0,
"elements": "['Al', 'Ce', 'Pd']",
"spacegroup.number": 63
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.75
],
[
0.6666666666666666,
0.3333333333333333,
0.25
],
[
0.159976,
0.319952,
0.25
],
[
0.680048,
0.840024,
0.25
],
[
0.159976,
0.840024,
0.25
],
[
0.840024,
0.680048,
0.75
],
... | [
11,
11,
50,
50,
50,
50,
50,
50
] | [
[
6.93075397,
0,
4.243862832519155e-16
],
[
-3.4653769577628397,
6.002209021125233,
4.243862832519155e-16
],
[
0,
0,
5.275664
]
] | {
"object": {
"material_id": "mp-1186190",
"formation_energy_per_atom": -0.096817364137931,
"band_gap": 0,
"pretty_formula": "NaSn3",
"e_above_hull": 0.0198785387500004,
"elements": "['Na', 'Sn']",
"spacegroup.number": 194
}
} |
[
[
0.25,
0.256477,
0.415325
],
[
0.75,
0.743523,
0.584675
],
[
0.25,
0.756477,
0.084675
],
[
0.75,
0.243523,
0.915325
],
[
0.25,
0.420632,
0.760681
],
[
0.75,
0.579368,
0.239319
],
[
0.25,
0.920632,
0.739319
... | [
57,
57,
57,
57,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.144524,
0,
3.150112424868369e-16
],
[
-3.6245448811218504e-16,
5.919331,
3.6245448811218504e-16
],
[
0,
0,
8.291427
]
] | {
"object": {
"material_id": "mp-8216",
"formation_energy_per_atom": -3.5211455498333337,
"band_gap": 4.4973,
"pretty_formula": "LaBO3",
"e_above_hull": 0,
"elements": "['B', 'La', 'O']",
"spacegroup.number": 62
}
} |
[
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0,
0,
0
]
] | [
3,
12,
12,
82
] | [
[
4.410890486938669,
0,
2.5466288100000005
],
[
1.4702968289795566,
4.158627432514088,
2.5466288100000005
],
[
0,
0,
5.09325762
]
] | {
"object": {
"material_id": "mp-1206745",
"formation_energy_per_atom": -0.0963451033333329,
"band_gap": 0,
"pretty_formula": "LiMg2Pb",
"e_above_hull": 0.0601823534438779,
"elements": "['Li', 'Mg', 'Pb']",
"spacegroup.number": 225
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.751681
],
[
0,
0.5,
0.248319
],
[
0.5,
0,
0.248319
],
[
0,
0.5,
0.751681
]
] | [
21,
91,
8,
8,
8,
8
] | [
[
3.735533,
0,
2.287354265779655e-16
],
[
-2.287354265779655e-16,
3.735533,
2.287354265779655e-16
],
[
0,
0,
5.212021
]
] | {
"object": {
"material_id": "mp-1219240",
"formation_energy_per_atom": -4.050025575833334,
"band_gap": 2.738800000000001,
"pretty_formula": "ScPaO4",
"e_above_hull": 0,
"elements": "['O', 'Pa', 'Sc']",
"spacegroup.number": 123
}
} |
[
[
0.646142,
0.353858,
0.061548
],
[
0.646142,
0.353858,
0.438452
],
[
0.353858,
0.646142,
0.561548
],
[
0.316271,
0.683729,
0.25
],
[
0.683729,
0.316271,
0.75
],
[
0.353858,
0.646142,
0.938452
],
[
0,
0,
0
... | [
11,
11,
11,
11,
11,
11,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
4.96639772,
0,
3.0410415355453564e-16
],
[
-1.643874266951196,
4.686446810503333,
3.0410415355453564e-16
],
[
0,
0,
10.534349
]
] | {
"object": {
"material_id": "mp-754437",
"formation_energy_per_atom": -1.4724647116283525,
"band_gap": 0,
"pretty_formula": "Na3(CoO2)2",
"e_above_hull": 0.0410224622222212,
"elements": "['Co', 'Na', 'O']",
"spacegroup.number": 63
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
69,
71,
80,
80
] | [
[
4.4881339167591765,
0,
2.5912253250000004
],
[
1.4960446389197257,
4.231453236551672,
2.5912253250000004
],
[
0,
0,
5.18245065
]
] | {
"object": {
"material_id": "mp-972478",
"formation_energy_per_atom": -0.4713181241666664,
"band_gap": 0,
"pretty_formula": "TmLuHg2",
"e_above_hull": 0.0055489950000002,
"elements": "['Hg', 'Lu', 'Tm']",
"spacegroup.number": 225
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.888161,
0.254222,
0.310287
],
[
0.111839,
0.745778,
0.689713
],
[
0.480837,
0.860842,
0.236422
],
[
0.519163,
0.139158,
0.763578
],
[
0.207474,
0.933188,
0.191752
],
[
... | [
32,
32,
15,
15,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
4.721607248274818,
0,
-0.2348240006636899
],
[
-1.8102272760718003,
6.567502776271533,
-0.19017875584907398
],
[
0,
0,
7.88031312
]
] | {
"object": {
"material_id": "mp-28883",
"formation_energy_per_atom": -2.480597775666665,
"band_gap": 3.841,
"pretty_formula": "GeP2O7",
"e_above_hull": 0,
"elements": "['Ge', 'O', 'P']",
"spacegroup.number": 2
}
} |
[
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0.166371,
0.833629,
0
],
[
0.833629,
0.166371,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
]
] | [
57,
13,
29,
29,
29,
29
] | [
[
5.1791758,
0,
3.1713305328457165e-16
],
[
-2.4609732184107447,
4.557134273375177,
3.1713305328457165e-16
],
[
0,
0,
4.198177
]
] | {
"object": {
"material_id": "mp-1222898",
"formation_energy_per_atom": -0.2801916508333336,
"band_gap": 0,
"pretty_formula": "LaAlCu4",
"e_above_hull": 0,
"elements": "['Al', 'Cu', 'La']",
"spacegroup.number": 65
}
} |
[
[
0.25,
0.528866,
0.745832
],
[
0.75,
0.471134,
0.254168
],
[
0.75,
0.962235,
0.859051
],
[
0.75,
0.871632,
0.443835
],
[
0.25,
0.037765,
0.140949
],
[
0.25,
0.128368,
0.556165
],
[
0.25,
0.987222,
0.788038
... | [
55,
55,
80,
80,
80,
80,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
[
6.568694,
0,
4.022165040839212e-16
],
[
-5.045654813560402e-16,
8.240179645385728,
2.565352647445321
],
[
0,
0,
11.62938675
]
] | {
"object": {
"material_id": "mp-619510",
"formation_energy_per_atom": -1.1604515906788793,
"band_gap": 2.008,
"pretty_formula": "CsHg2Br5",
"e_above_hull": 0,
"elements": "['Br', 'Cs', 'Hg']",
"spacegroup.number": 11
}
} |
[
[
0,
0,
0
],
[
0.3333333333333333,
0.6666666666666666,
0.668422
],
[
0.6666666666666666,
0.3333333333333333,
0.331578
],
[
0.3333333333333333,
0.6666666666666666,
0.169896
],
[
0.6666666666666666,
0.3333333333333333,
0.830104
],
[
0... | [
56,
56,
56,
41,
41,
48,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.97633035,
0,
3.6594469168873404e-16
],
[
-2.988165520069002,
5.175653705282248,
3.6594469168873404e-16
],
[
0,
0,
7.379276
]
] | {
"object": {
"material_id": "mp-1214502",
"formation_energy_per_atom": -3.021884541666668,
"band_gap": 2.8442000000000007,
"pretty_formula": "Ba3Nb2CdO9",
"e_above_hull": 0,
"elements": "['Ba', 'Cd', 'Nb', 'O']",
"spacegroup.number": 164
}
} |
[
[
0.25,
0.75,
0.5
],
[
0.5,
0.5,
0
],
[
0.875,
0.625,
0.75
],
[
0.875,
0.125,
0.75
],
[
0.875,
0.125,
0.25
],
[
0.375,
0.125,
0.25
],
[
0.250586,
0.250586,
0
],
[
0.000586,
0.500586,
0.5
],
... | [
38,
38,
29,
29,
29,
29,
8,
8,
8,
8
] | [
[
4.961476223343035,
0,
-3.8621600708421995
],
[
-1.1855793597813162,
4.817743029309345,
-3.8621600708421995
],
[
0,
0,
6.2874897
]
] | {
"object": {
"material_id": "mp-13900",
"formation_energy_per_atom": -1.6629807683333333,
"band_gap": 1.816,
"pretty_formula": "Sr(CuO)2",
"e_above_hull": 0,
"elements": "['Sr', 'Cu', 'O']",
"spacegroup.number": 141
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.588253,
0.150871,
0
],
[
0.411747,
0.849129,
0
],
[
0.650871,
0.911747,
0.5
],
[
0.088253,
0.349129,
0.5
],
[
0.349129,
0.088253,
0.5
],
[
0.911747,
0.650871,
... | [
65,
65,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14,
14,
14
] | [
[
7.099671,
0,
4.347294682574644e-16
],
[
-4.347294682574644e-16,
7.099671,
4.347294682574644e-16
],
[
0,
0,
3.773514
]
] | {
"object": {
"material_id": "mp-1208545",
"formation_energy_per_atom": -0.4216527114285701,
"band_gap": 0,
"pretty_formula": "Tb(Fe2Si)2",
"e_above_hull": 0.0399660414285696,
"elements": "['Fe', 'Si', 'Tb']",
"spacegroup.number": 136
}
} |
[
[
0,
0,
0
],
[
0.621752,
0.621752,
0
],
[
0.378248,
0.378248,
0
],
[
0.25,
0.75,
0.5
],
[
0.75,
0.25,
0.5
]
] | [
90,
32,
32,
45,
45
] | [
[
3.9419110423439316,
0,
-4.539114495750271
],
[
-0.5502207177672539,
3.903321640281865,
-4.539114495750271
],
[
0,
0,
6.01184024
]
] | {
"object": {
"material_id": "mp-3011",
"formation_energy_per_atom": -0.8719369999999997,
"band_gap": 0,
"pretty_formula": "Th(GeRh)2",
"e_above_hull": 0,
"elements": "['Th', 'Ge', 'Rh']",
"spacegroup.number": 139
}
} |
[
[
0.427454,
0.228842,
0.749036
],
[
0.572546,
0.771158,
0.250964
],
[
0.927454,
0.771158,
0.750964
],
[
0.072546,
0.228842,
0.249036
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0
],
[
0.5,
0,
... | [
62,
62,
62,
62,
30,
30,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.825359,
0,
3.567003626617113e-16
],
[
-2.7472145694125504e-16,
4.486541868766191,
3.1133169148295803
],
[
0,
0,
9.52352563
]
] | {
"object": {
"material_id": "mp-1208902",
"formation_energy_per_atom": -2.6055274175000007,
"band_gap": 1.7044,
"pretty_formula": "Sm2ZnPtO6",
"e_above_hull": 0.0341526390624986,
"elements": "['O', 'Pt', 'Sm', 'Zn']",
"spacegroup.number": 14
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
]
] | [
41,
44
] | [
[
3.062668,
0,
1.8753432815255128e-16
],
[
-1.8753432815255128e-16,
3.062668,
1.8753432815255128e-16
],
[
0,
0,
3.449687
]
] | {
"object": {
"material_id": "mp-432",
"formation_energy_per_atom": -0.1783125625000003,
"band_gap": 0,
"pretty_formula": "NbRu",
"e_above_hull": 0,
"elements": "['Nb', 'Ru']",
"spacegroup.number": 123
}
} |
[
[
0.255386,
0.744614,
0.25
],
[
0.744614,
0.255386,
0.75
],
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.468418,
0.531582,
0.75
],
[
0.531582,
0.468418,
0.25
],
[
0.065827,
0.934173,
0.75
],
[
0.934173,
0.0658... | [
56,
56,
68,
68,
29,
29,
16,
16,
16,
16,
16,
16
] | [
[
7.0827909,
0,
4.3369586023575003e-16
],
[
-5.950786023619856,
3.84110304915312,
4.3369586023575003e-16
],
[
0,
0,
10.179682
]
] | {
"object": {
"material_id": "mp-14969",
"formation_energy_per_atom": -1.958659745729168,
"band_gap": 1.1928999999999998,
"pretty_formula": "BaErCuS3",
"e_above_hull": 0,
"elements": "['Ba', 'Cu', 'Er', 'S']",
"spacegroup.number": 63
}
} |
[
[
0,
0,
0
],
[
0,
0,
0.5
],
[
0.711351,
0,
0.75
],
[
0,
0.288649,
0.25
],
[
0.288649,
0,
0.25
],
[
0,
0.711351,
0.75
],
[
0.711351,
0.711351,
0.25
],
[
0.288649,
0.288649,
0.75
]
] | [
22,
22,
17,
17,
17,
17,
17,
17
] | [
[
6.73715939,
0,
4.1253203411545174e-16
],
[
-3.368579080952248,
5.834551535605465,
4.1253203411545174e-16
],
[
0,
0,
5.721476
]
] | {
"object": {
"material_id": "mp-571143",
"formation_energy_per_atom": -2.0714121008333333,
"band_gap": 0.0324000000000004,
"pretty_formula": "TiCl3",
"e_above_hull": 0,
"elements": "['Ti', 'Cl']",
"spacegroup.number": 193
}
} |
[
[
0.570661,
0.570661,
0
],
[
0.429339,
0,
0
],
[
0,
0.429339,
0
],
[
0.243058,
0.243058,
0.5
],
[
0.756942,
0,
0.5
],
[
0,
0.756942,
0.5
],
[
0.6666666666666666,
0.3333333333333333,
0.5
],
[
0.3333333... | [
64,
64,
64,
12,
12,
12,
81,
81,
81
] | [
[
7.63803135,
0,
4.676945322282319e-16
],
[
-3.8190150284866844,
6.614729557266546,
4.676945322282319e-16
],
[
0,
0,
4.727094
]
] | {
"object": {
"material_id": "mp-1206951",
"formation_energy_per_atom": -0.3410529811111118,
"band_gap": 0,
"pretty_formula": "GdMgTl",
"e_above_hull": 0,
"elements": "['Gd', 'Mg', 'Tl']",
"spacegroup.number": 189
}
} |
[
[
0.651852,
0.955616,
0.303749
],
[
0.1519,
0.45562,
0.303776
],
[
0.84813,
0.544384,
0.69625
],
[
0.34813,
0.044386,
0.696239
],
[
0.446176,
0.25,
0.499998
],
[
0.75001,
0.249988,
0.196195
],
[
0.053815,
0.25001... | [
24,
24,
24,
24,
8,
8,
8,
8,
8,
8
] | [
[
4.390551151050836,
0,
-2.534846332918464
],
[
-1.4636031477093512,
4.623853334456187,
-2.535061762460339
],
[
0,
0,
5.0698188
]
] | {
"object": {
"material_id": "mp-19399",
"formation_energy_per_atom": -2.366587769,
"band_gap": 2.4343,
"pretty_formula": "Cr2O3",
"e_above_hull": 0,
"elements": "['Cr', 'O']",
"spacegroup.number": 167
}
} |
[
[
0.5,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.55705,
0.367225
],
[
0.5,
0.44295,
0.632775
],
[
0,
0.866342,
0.878612
],
[
0,
0.133658,
0.121388
]
] | [
46,
46,
17,
17,
17,
17
] | [
[
3.420218,
0,
2.0942795130430813e-16
],
[
-2.6719749972365166e-16,
4.363666322562309,
0.24106664583791
],
[
0,
0,
11.87522767
]
] | {
"object": {
"material_id": "mp-1018888",
"formation_energy_per_atom": -0.8600814399999995,
"band_gap": 1.0151,
"pretty_formula": "PdCl2",
"e_above_hull": 0.0301148349999991,
"elements": "['Cl', 'Pd']",
"spacegroup.number": 10
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.5,
0.115551
],
[
0,
0,
0.615118
],
[
0,
0,
0.384882
],
[
0.5,
0.5,
0.884449
],
[
0,
0.5,
0.252527
],
[
0.5,
0,
0.747473
],
[
0.5,
0,
0.... | [
70,
63,
14,
14,
14,
14,
79,
79,
79,
79
] | [
[
4.412063,
0,
2.7016094152932343e-16
],
[
-2.7016094152932343e-16,
4.412063,
2.7016094152932343e-16
],
[
0,
0,
10.083022
]
] | {
"object": {
"material_id": "mp-1215852",
"formation_energy_per_atom": -0.5390240114999998,
"band_gap": 0,
"pretty_formula": "YbEu(SiAu)4",
"e_above_hull": 0,
"elements": "['Au', 'Eu', 'Si', 'Yb']",
"spacegroup.number": 123
}
} |
[
[
0,
0,
0.5
],
[
0,
0,
0.255256
],
[
0,
0,
0.744744
],
[
0,
0,
0
],
[
0.3333333333333333,
0.6666666666666666,
0.877352
],
[
0.3333333333333333,
0.6666666666666666,
0.374098
],
[
0.6666666666666666,
0.333333333333... | [
25,
25,
25,
24,
52,
52,
52,
52
] | [
[
4.21624724,
0,
2.581706843439931e-16
],
[
-2.1081228609928684,
3.651377656688892,
2.581706843439931e-16
],
[
0,
0,
12.061151
]
] | {
"object": {
"material_id": "mp-1221907",
"formation_energy_per_atom": -0.2917447917241382,
"band_gap": 0,
"pretty_formula": "Mn3CrTe4",
"e_above_hull": 0.044636666215517,
"elements": "['Cr', 'Mn', 'Te']",
"spacegroup.number": 164
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
39,
67,
80,
80
] | [
[
4.559973781072771,
0,
2.6327020900000004
],
[
1.5199912603575905,
4.299184510172557,
2.6327020900000004
],
[
0,
0,
5.26540418
]
] | {
"object": {
"material_id": "mp-1187845",
"formation_energy_per_atom": -0.4937117191666669,
"band_gap": 0,
"pretty_formula": "YHoHg2",
"e_above_hull": 0.0074440400000002,
"elements": "['Hg', 'Ho', 'Y']",
"spacegroup.number": 225
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
3,
50,
77,
77
] | [
[
3.8103686832740626,
0,
2.1999173850000004
],
[
1.2701228944246876,
3.5924500463519276,
2.1999173850000004
],
[
0,
0,
4.39983477
]
] | {
"object": {
"material_id": "mp-864768",
"formation_energy_per_atom": -0.2844390995833334,
"band_gap": 0,
"pretty_formula": "LiSnIr2",
"e_above_hull": 0.0053616686363637,
"elements": "['Ir', 'Li', 'Sn']",
"spacegroup.number": 225
}
} |
[
[
0.826033,
0.173967,
0.5
],
[
0.172488,
0.827512,
0
],
[
0.500158,
0.504841,
0.746269
],
[
0.495159,
0.499842,
0.253731
],
[
0.180074,
0.819926,
0.5
],
[
0.817225,
0.182775,
0
],
[
0.385386,
0.811604,
0.6326... | [
20,
20,
22,
22,
14,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.390647008947073,
0,
1.362718185725668
],
[
-1.9123151293811687,
5.04005218435384,
1.362718185725668
],
[
0,
0,
7.17668441
]
] | {
"object": {
"material_id": "mp-1227370",
"formation_energy_per_atom": -3.2599984382291662,
"band_gap": 2.7759,
"pretty_formula": "Ca2Ti2SiGeO10",
"e_above_hull": 0.0026989703124851,
"elements": "['Ca', 'Ge', 'O', 'Si', 'Ti']",
"spacegroup.number": 5
}
} |
[
[
0,
0.997665,
0.341073
],
[
0,
0.002335,
0.658927
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.5,
0.500171,
0.174585
],
[
0.5,
0.499829,
0.825415
],
[
0.5,
0.812208,
0.403266
],
[
0.5,
0.792244,
0.... | [
22,
22,
22,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
3.123681,
0,
1.9127029691037018e-16
],
[
-2.886470731060098e-16,
4.713964439493528,
0.0038356676694010364
],
[
0,
0,
14.18244969
]
] | {
"object": {
"material_id": "mp-753512",
"formation_energy_per_atom": -2.72198342,
"band_gap": 0,
"pretty_formula": "TiWO4",
"e_above_hull": 0.0470524184722247,
"elements": "['O', 'Ti', 'W']",
"spacegroup.number": 10
}
} |
[
[
0.989901,
0.041654,
0.25
],
[
0.510099,
0.541654,
0.25
],
[
0.010099,
0.958346,
0.75
],
[
0.489901,
0.458346,
0.75
],
[
0.5,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0
],
[
... | [
38,
38,
38,
38,
77,
77,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.641677,
0,
3.454530839936621e-16
],
[
-3.4834263811625027e-16,
5.688867,
3.4834263811625027e-16
],
[
0,
0,
7.943546
]
] | {
"object": {
"material_id": "mp-1105160",
"formation_energy_per_atom": -2.006794736333333,
"band_gap": 0,
"pretty_formula": "SrIrO3",
"e_above_hull": 0.0276744060000053,
"elements": "['Ir', 'O', 'Sr']",
"spacegroup.number": 62
}
} |
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.3333333333333333,
0.6666666666666666,
0.75
],
[
0.6666666666666666,
0.3333333333333333,
0.25
],
[
0.3333333333333333,
0.6666666666666666,
0.25
],
[
0.6666666666666666,
0.3333333333333333,
0.75... | [
57,
57,
51,
51,
46,
46
] | [
[
4.65413239,
0,
2.8498341671107606e-16
],
[
-2.3270665896477034,
4.0305966544660015,
2.8498341671107606e-16
],
[
0,
0,
8.202142
]
] | {
"object": {
"material_id": "mp-1018745",
"formation_energy_per_atom": -1.1434431066666662,
"band_gap": 0,
"pretty_formula": "LaSbPd",
"e_above_hull": 0.0028724283333332,
"elements": "['La', 'Sb', 'Pd']",
"spacegroup.number": 194
}
} |
[
[
0.69345,
0.69345,
0.207884
],
[
0.307238,
0.307238,
0.801402
],
[
0.998286,
0.998286,
0.007571
],
[
0.113165,
0.113165,
0.562705
],
[
0.884769,
0.884769,
0.425082
],
[
0.747861,
0.747861,
0.632798
],
[
0.272999,
... | [
67,
67,
67,
67,
24,
16,
16,
16,
16,
16,
16,
16
] | [
[
6.249659933217733,
0,
1.6734879267543485
],
[
5.10478072960404,
3.6054768039096188,
1.6734879267543485
],
[
0,
0,
11.30621107
]
] | {
"object": {
"material_id": "mp-1224079",
"formation_energy_per_atom": -2.055717373489584,
"band_gap": 0,
"pretty_formula": "Ho4CrS7",
"e_above_hull": 0.0576200620833358,
"elements": "['Cr', 'Ho', 'S']",
"spacegroup.number": 8
}
} |
[
[
0.93103,
0.386247,
0.258335
],
[
0.06897,
0.613753,
0.758335
],
[
0.43103,
0.113753,
0.758335
],
[
0.56897,
0.886247,
0.258335
],
[
0.101292,
0.852425,
0.427607
],
[
0.898708,
0.147575,
0.927607
],
[
0.601292,
... | [
60,
60,
60,
60,
5,
5,
5,
5,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
[
6.07159,
0,
3.717776629617539e-16
],
[
-4.637278185821346e-16,
7.57325,
4.637278185821346e-16
],
[
0,
0,
8.927432
]
] | {
"object": {
"material_id": "mp-1188683",
"formation_energy_per_atom": -1.5472464587083337,
"band_gap": 2.4077,
"pretty_formula": "NdBS3",
"e_above_hull": 0.0009991580300008,
"elements": "['B', 'Nd', 'S']",
"spacegroup.number": 33
}
} |
[
[
0,
0,
0.5
],
[
0,
0,
0
],
[
0.6666666666666666,
0.3333333333333333,
0.39161
],
[
0.3333333333333333,
0.6666666666666666,
0.60839
],
[
0.3333333333333333,
0.6666666666666666,
0.89161
],
[
0.6666666666666666,
0.3333333333333333,... | [
41,
41,
16,
16,
16,
16
] | [
[
3.38932204,
0,
2.0753611937827888e-16
],
[
-1.6946610599590755,
2.935238965176114,
2.0753611937827888e-16
],
[
0,
0,
14.238228
]
] | {
"object": {
"material_id": "mp-774873",
"formation_energy_per_atom": -1.3117517637499994,
"band_gap": 0,
"pretty_formula": "NbS2",
"e_above_hull": 0.0374206733333331,
"elements": "['Nb', 'S']",
"spacegroup.number": 194
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.731628,
0.731628,
0.731628
],
[
0.268372,
0.268372,
0.268372
]
] | [
11,
41,
7,
7
] | [
[
3.0397387852235287,
0,
5.17353770335019
],
[
1.4073928586818265,
2.694300878469888,
5.17353770335019
],
[
0,
0,
6.00045902
]
] | {
"object": {
"material_id": "mp-7017",
"formation_energy_per_atom": -0.888333056637931,
"band_gap": 0.9165000000000004,
"pretty_formula": "NaNbN2",
"e_above_hull": 0.0154498370312499,
"elements": "['Na', 'Nb', 'N']",
"spacegroup.number": 166
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
]
] | [
21,
21,
29,
76
] | [
[
3.9615291393391416,
0,
2.2871899150000004
],
[
1.3205097131130474,
3.7349654910597523,
2.2871899150000004
],
[
0,
0,
4.57437983
]
] | {
"object": {
"material_id": "mp-867802",
"formation_energy_per_atom": -0.4088730537499998,
"band_gap": 0,
"pretty_formula": "Sc2CuOs",
"e_above_hull": 0,
"elements": "['Sc', 'Cu', 'Os']",
"spacegroup.number": 225
}
} |
[
[
0.25,
0.937907,
0.844973
],
[
0.75,
0.062093,
0.155027
],
[
0.75,
0.56791,
0.652379
],
[
0.25,
0.43209,
0.347621
],
[
0.75,
0.922049,
0.661676
],
[
0.25,
0.841132,
0.074208
],
[
0.25,
0.675812,
0.517499
]... | [
56,
56,
57,
57,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
[
4.692486,
0,
2.8733189799718834e-16
],
[
-5.112409355349771e-16,
8.349198085373235,
0.2057151696494812
],
[
0,
0,
13.83565174
]
] | {
"object": {
"material_id": "mp-754494",
"formation_energy_per_atom": -2.4459534717857143,
"band_gap": 2.8975,
"pretty_formula": "BaLaBr5",
"e_above_hull": 0.0446737664285707,
"elements": "['Ba', 'Br', 'La']",
"spacegroup.number": 11
}
} |
[
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.754823,
0.754823,
0.754823
],
[
0.245177,
0.245177,
0.245177
]
] | [
11,
62,
52,
52
] | [
[
4.329844330782136,
0,
6.724557855131701
],
[
1.9776717145691562,
3.8518004255411906,
6.724557855131701
],
[
0,
0,
7.99795263
]
] | {
"object": {
"material_id": "mp-999447",
"formation_energy_per_atom": -1.533689875387931,
"band_gap": 1.2191999999999998,
"pretty_formula": "NaSmTe2",
"e_above_hull": 0,
"elements": "['Na', 'Sm', 'Te']",
"spacegroup.number": 166
}
} |
[
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0,
0,
0
]
] | [
71,
27,
27,
50
] | [
[
3.888561294257626,
0,
2.2450619100000004
],
[
1.2961870980858754,
3.6661707469721403,
2.2450619100000004
],
[
0,
0,
4.49012382
]
] | {
"object": {
"material_id": "mp-865797",
"formation_energy_per_atom": -0.3329523812500001,
"band_gap": 0,
"pretty_formula": "LuCo2Sn",
"e_above_hull": 0.0212621274999991,
"elements": "['Lu', 'Co', 'Sn']",
"spacegroup.number": 225
}
} |
[
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
]
] | [
67,
31,
31,
31
] | [
[
4.263337,
0,
2.6105410053682396e-16
],
[
-2.6105410053682396e-16,
4.263337,
2.6105410053682396e-16
],
[
0,
0,
4.263337
]
] | {
"object": {
"material_id": "mp-2688",
"formation_energy_per_atom": -0.5325265081249997,
"band_gap": 0,
"pretty_formula": "HoGa3",
"e_above_hull": 0,
"elements": "['Ho', 'Ga']",
"spacegroup.number": 221
}
} |
[
[
0.727658,
0,
0.75
],
[
0,
0.272342,
0.25
],
[
0.727658,
0.727658,
0.25
],
[
0.3333333333333333,
0.6666666666666666,
0.5
],
[
0.3333333333333333,
0.6666666666666666,
0
],
[
0.6666666666666666,
0.3333333333333333,
0.5
],
... | [
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
83,
83,
83,
83,
83,
83,
35,
35
] | [
[
9.83154995,
0,
6.020088088462409e-16
],
[
-4.915774924474698,
8.514372044446423,
6.020088088462409e-16
],
[
0,
0,
6.871728
]
] | {
"object": {
"material_id": "mp-30212",
"formation_energy_per_atom": -1.1455221519444447,
"band_gap": 0,
"pretty_formula": "La5Bi3Br",
"e_above_hull": 0,
"elements": "['Bi', 'Br', 'La']",
"spacegroup.number": 193
}
} |
[
[
0.5,
0.5,
0
],
[
0,
0,
0.5
],
[
0,
0.5,
0.301047
],
[
0,
0.5,
0.698953
],
[
0.5,
0,
0.301047
],
[
0.5,
0,
0.698953
],
[
0,
0,
0
]
] | [
81,
14,
78,
78,
78,
78,
78
] | [
[
4.01367,
0,
2.457664059166879e-16
],
[
-2.457664059166879e-16,
4.01367,
2.457664059166879e-16
],
[
0,
0,
7.248548
]
] | {
"object": {
"material_id": "mp-1025329",
"formation_energy_per_atom": -0.321530264761905,
"band_gap": 0,
"pretty_formula": "TlSiPt5",
"e_above_hull": 0.0214046367857125,
"elements": "['Tl', 'Si', 'Pt']",
"spacegroup.number": 123
}
} |
[
[
0.5,
0,
0
],
[
0,
0.5,
0
],
[
0.5,
0.5,
0.161853
],
[
0,
0,
0.161853
],
[
0,
0,
0.838147
],
[
0.5,
0.5,
0.838147
],
[
0.803613,
0.696387,
0.348018
],
[
0.303613,
0.803613,
0.348018
],
[
... | [
62,
62,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] | [
[
6.056946,
0,
3.7088097657541823e-16
],
[
-3.7088097657541823e-16,
6.056946,
3.7088097657541823e-16
],
[
0,
0,
7.618883
]
] | {
"object": {
"material_id": "mp-1104451",
"formation_energy_per_atom": -0.3312946207142855,
"band_gap": 0,
"pretty_formula": "SmGa6",
"e_above_hull": 0,
"elements": "['Ga', 'Sm']",
"spacegroup.number": 125
}
} |
[
[
0.127194,
0.872806,
0.75
],
[
0.872806,
0.127194,
0.25
],
[
0.355413,
0.644587,
0.75
],
[
0.644587,
0.355413,
0.25
]
] | [
50,
50,
34,
34
] | [
[
6.37749749,
0,
3.9050909438493893e-16
],
[
-4.934953708579587,
4.039641831788169,
3.9050909438493893e-16
],
[
0,
0,
4.300997
]
] | {
"object": {
"material_id": "mp-2168",
"formation_energy_per_atom": -0.653927281171875,
"band_gap": 0.6097999999999999,
"pretty_formula": "SnSe",
"e_above_hull": 0.0146224362499998,
"elements": "['Sn', 'Se']",
"spacegroup.number": 63
}
} |
[
[
0.893605,
0.947643,
0.395285
],
[
0.498319,
0.052357,
0.604715
],
[
0.508898,
0.52134,
0.54268
],
[
0.966217,
0.47866,
0.45732
],
[
0.084845,
0.749113,
0.998225
],
[
0.08662,
0.250887,
0.001775
],
[
0.262578,
0... | [
22,
22,
22,
22,
22,
22,
25,
25,
25,
25,
25,
25,
32,
32,
32,
32,
32,
32
] | [
[
5.788744017143311,
0,
-2.807723552885597
],
[
-1.7515100226405234,
6.093358051478334,
-3.611125872455149
],
[
0,
0,
7.37125192
]
] | {
"object": {
"material_id": "mp-1106030",
"formation_energy_per_atom": -0.4991770404214561,
"band_gap": 0,
"pretty_formula": "TiMnGe",
"e_above_hull": 0,
"elements": "['Ge', 'Mn', 'Ti']",
"spacegroup.number": 46
}
} |
[
[
0,
0.5,
0.25
],
[
0.5,
0,
0.75
],
[
0,
0,
0
],
[
0.5,
0.5,
0.5
],
[
0.5,
0,
0.25
],
[
0,
0.5,
0.75
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0,
0,
0.26371635
],
[
0.5,
... | [
38,
38,
20,
20,
63,
63,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.81650321,
0,
3.5615810191784023e-16
],
[
-3.5615810191784023e-16,
5.81650321,
3.5615810191784023e-16
],
[
0,
0,
8.46269898
]
] | {
"object": {
"material_id": "mp-1518710",
"formation_energy_per_atom": -2.822371379166667,
"band_gap": 0,
"pretty_formula": "SrCaEuSbO6",
"e_above_hull": 0.045369241375015,
"elements": "['Ca', 'Eu', 'O', 'Sb', 'Sr']",
"spacegroup.number": 118
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
]
] | [
41,
14,
43,
43
] | [
[
3.7877770336359533,
0,
2.1868740900000003
],
[
1.262592344545318,
3.5711504348088643,
2.1868740900000003
],
[
0,
0,
4.37374818
]
] | {
"object": {
"material_id": "mp-864672",
"formation_energy_per_atom": -0.4143017525000001,
"band_gap": 0,
"pretty_formula": "NbSiTc2",
"e_above_hull": 0,
"elements": "['Nb', 'Si', 'Tc']",
"spacegroup.number": 225
}
} |
[
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0.5
],
[
0.210736,
0.210736,
0.789264
],
[
0.210736,
0.789264,
0.210736
],
[
0.789264,
0.210736,
0.210736
],
[
0.789264,
0.789264,
... | [
66,
66,
66,
31,
31,
31,
31,
31,
31,
31,
31,
31,
44,
44,
44
] | [
[
6.439491,
0,
3.9430510206440943e-16
],
[
-3.9430510206440943e-16,
6.439491,
3.9430510206440943e-16
],
[
0,
0,
6.439491
]
] | {
"object": {
"material_id": "mp-1105019",
"formation_energy_per_atom": -0.5874724415000003,
"band_gap": 0,
"pretty_formula": "DyGa3Ru",
"e_above_hull": 0,
"elements": "['Dy', 'Ga', 'Ru']",
"spacegroup.number": 221
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.832494
],
[
0,
0,
0.666772
],
[
0.3333333333333333,
0.6666666666666666,
0.16729
],
[
0,
0,
0.000108
],
[
0.3333333333333333,
0.6666666666666666,
0.501867
],
[
0,
0,
0.331468
]
] | [
3,
3,
3,
12,
12,
12
] | [
[
3.15113528,
0,
1.9295138671661493e-16
],
[
-1.5755669241301682,
2.7289636165489055,
1.9295138671661493e-16
],
[
0,
0,
14.908744
]
] | {
"object": {
"material_id": "mp-1094592",
"formation_energy_per_atom": -0.0155964100000002,
"band_gap": 0,
"pretty_formula": "LiMg",
"e_above_hull": 0.0443893216666664,
"elements": "['Li', 'Mg']",
"spacegroup.number": 156
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.093919
],
[
0.3333333333333333,
0.6666666666666666,
0.469654
],
[
0.6666666666666666,
0.3333333333333333,
0.281761
],
[
0.6666666666666666,
0.3333333333333333,
0.657539
],
[
0.3333333333333333,
0.6666... | [
42,
42,
42,
74,
34,
34,
34,
34,
16,
16,
16,
16
] | [
[
3.25417233,
0,
1.9926058639041921e-16
],
[
-1.6270864940596639,
2.818195716089686,
1.9926058639041921e-16
],
[
0,
0,
36.873854
]
] | {
"object": {
"material_id": "mp-1027551",
"formation_energy_per_atom": -1.068288980989583,
"band_gap": 0.6420000000000003,
"pretty_formula": "Mo3W(SeS)4",
"e_above_hull": 0.0595845416666671,
"elements": "['Mo', 'S', 'Se', 'W']",
"spacegroup.number": 156
}
} |
[
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0,
0.291855,
0.321042
],
[
0.5,
0.791855,
0.178958
],
[
0.5,
0.208145,
0.821042
],
[
0,
0.708145,
0.678958
]
] | [
50,
50,
8,
8,
8,
8
] | [
[
3.240898,
0,
1.9844776810315295e-16
],
[
-2.931806886452362e-16,
4.788004,
2.931806886452362e-16
],
[
0,
0,
4.866582
]
] | {
"object": {
"material_id": "mp-550172",
"formation_energy_per_atom": -2.105230773333333,
"band_gap": 0.8226999999999993,
"pretty_formula": "SnO2",
"e_above_hull": 0.0022507699999998,
"elements": "['Sn', 'O']",
"spacegroup.number": 58
}
} |
[
[
0,
0.275481,
0.724519
],
[
0,
0.724519,
0.275481
],
[
0.5,
0,
0
],
[
0,
0.773213,
0.773213
],
[
0,
0.226787,
0.226787
],
[
0.5,
0.914485,
0.614661
],
[
0.5,
0.085515,
0.385339
],
[
0.5,
0.614661... | [
65,
65,
28,
28,
28,
5,
5,
5,
5,
5,
5
] | [
[
3.489074,
0,
2.1364416530441262e-16
],
[
-3.5345914227797765e-16,
5.77242585411679,
-0.6707579542137745
],
[
0,
0,
5.81126634
]
] | {
"object": {
"material_id": "mp-1102097",
"formation_energy_per_atom": -0.5580223531818173,
"band_gap": 0,
"pretty_formula": "Tb2(NiB2)3",
"e_above_hull": 0.009852710000012,
"elements": "['B', 'Ni', 'Tb']",
"spacegroup.number": 65
}
} |
[
[
0,
0,
0
],
[
0.376188,
0.376188,
0.376188
],
[
0.871436,
0.376188,
0.376188
],
[
0.376188,
0.871436,
0.376188
],
[
0.376188,
0.376188,
0.871436
],
[
0.75,
0.75,
0.75
]
] | [
62,
29,
29,
29,
29,
47
] | [
[
4.417460017087713,
0,
2.5504217300000005
],
[
1.4724866723625711,
4.164821244937552,
2.5504217300000005
],
[
0,
0,
5.10084346
]
] | {
"object": {
"material_id": "mp-867863",
"formation_energy_per_atom": -0.2097548969444442,
"band_gap": 0,
"pretty_formula": "SmCu4Ag",
"e_above_hull": 0,
"elements": "['Sm', 'Cu', 'Ag']",
"spacegroup.number": 216
}
} |
[
[
0.49999,
0.599969,
0.699979
],
[
0.999985,
0.599997,
0.200012
],
[
0.499979,
0.195305,
0.904868
],
[
0.499997,
0.00467,
0.495108
],
[
0.514896,
0.801667,
0.105179
],
[
0.485106,
0.398338,
0.294818
],
[
0.999933,
... | [
3,
3,
3,
3,
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
4.9579296895047165,
0,
-1.127245558450021
],
[
-1.119892745243926,
4.786592716281154,
-1.7908928295538187
],
[
0,
0,
7.63185006
]
] | {
"object": {
"material_id": "mp-1173947",
"formation_energy_per_atom": -2.149358717586208,
"band_gap": 1.2586999999999997,
"pretty_formula": "Li3Mn2O5",
"e_above_hull": 0.0226569059999999,
"elements": "['Li', 'Mn', 'O']",
"spacegroup.number": 2
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.763797,
0.236203,
0.236203
],
[
0.236203,
0.236203,
0.763797
],
[
0.236203,
0.763797,
0.763797
],
[
0.236203,
0.7637... | [
37,
37,
81,
51,
35,
35,
35,
35,
35,
35
] | [
[
7.293747625528373,
0,
4.211047155000001
],
[
2.431249208509458,
6.876611208365856,
4.211047155000001
],
[
0,
0,
8.42209431
]
] | {
"object": {
"material_id": "mp-1114608",
"formation_energy_per_atom": -1.448707896333333,
"band_gap": 1.1583,
"pretty_formula": "Rb2TlSbBr6",
"e_above_hull": 0.0403007802500057,
"elements": "['Br', 'Rb', 'Sb', 'Tl']",
"spacegroup.number": 225
}
} |
[
[
0.5,
0,
0.5
],
[
0.132927,
0.132927,
0
],
[
0.867073,
0.867073,
0
],
[
0.485088,
0.667974,
0.817114
],
[
0.850859,
0.667974,
0.182886
],
[
0.149141,
0.332026,
0.817114
],
[
0.514912,
0.332026,
0.182886
],... | [
59,
59,
59,
29,
29,
29,
29,
50,
50,
50,
50
] | [
[
6.446754179366592,
0,
-5.789358219217574
],
[
-0.5483960497490492,
4.415286936307347,
-7.435173910696106
],
[
0,
0,
8.66471627
]
] | {
"object": {
"material_id": "mp-975640",
"formation_energy_per_atom": -0.5266894422727275,
"band_gap": 0,
"pretty_formula": "Pr3(CuSn)4",
"e_above_hull": 0,
"elements": "['Pr', 'Cu', 'Sn']",
"spacegroup.number": 71
}
} |
[
[
0.795391,
0.587391,
0.444978
],
[
0.295675,
0.589079,
0.972308
],
[
0.203059,
0.407212,
0.543838
],
[
0.70232,
0.405788,
0.031257
],
[
0.594398,
0.185795,
0.259693
],
[
0.091875,
0.183168,
0.759647
],
[
0.410211,
... | [
25,
25,
25,
25,
49,
49,
49,
49,
34,
34,
34,
34,
34,
16,
16,
16,
16,
16
] | [
[
3.9750011942024113,
0,
0.0064578735569752336
],
[
-1.9425615601630188,
16.285998208168024,
-3.534348618254699
],
[
0,
0,
6.91837821
]
] | {
"object": {
"material_id": "mp-1222381",
"formation_energy_per_atom": -0.7519556688371046,
"band_gap": 0,
"pretty_formula": "Mn4In4(SeS)5",
"e_above_hull": 0.0344214026851865,
"elements": "['In', 'Mn', 'S', 'Se']",
"spacegroup.number": 8
}
} |
[
[
0.3333333333333333,
0.6666666666666666,
0.75
],
[
0.6666666666666666,
0.3333333333333333,
0.25
],
[
0.169984,
0.339968,
0.25
],
[
0.660032,
0.830016,
0.25
],
[
0.169984,
0.830016,
0.25
],
[
0.830016,
0.660032,
0.75
],
... | [
22,
22,
48,
48,
48,
48,
48,
48
] | [
[
6.20315045,
0,
3.798334171610982e-16
],
[
-3.101575672237985,
5.3720856149838765,
3.798334171610982e-16
],
[
0,
0,
4.831737
]
] | {
"object": {
"material_id": "mp-1187478",
"formation_energy_per_atom": 0.0467040591666667,
"band_gap": 0,
"pretty_formula": "TiCd3",
"e_above_hull": 0.0728039987500008,
"elements": "['Cd', 'Ti']",
"spacegroup.number": 194
}
} |
[
[
0.75,
0.75,
0.75
],
[
0.25,
0.25,
0.25
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.75934395,
0.24065605,
0.24065605
],
[
0.24065605,
0.75934395,
0.75934395
],
[
0.75934395,
0.24065605,
0.75934395
],
[
0.... | [
56,
38,
65,
50,
8,
8,
8,
8,
8,
8
] | [
[
5.264657292472284,
0,
3.0395513050000007
],
[
1.7548857641574283,
4.963566496173815,
3.0395513050000007
],
[
0,
0,
6.07910261
]
] | {
"object": {
"material_id": "mp-1522483",
"formation_energy_per_atom": -2.873991767166666,
"band_gap": 0,
"pretty_formula": "BaSrTbSnO6",
"e_above_hull": 0.071406641312496,
"elements": "['Ba', 'O', 'Sn', 'Sr', 'Tb']",
"spacegroup.number": 216
}
} |
[
[
0,
0,
0
],
[
0,
0,
0.20189
],
[
0,
0,
0.400462
],
[
0,
0,
0.599538
],
[
0,
0,
0.79811
],
[
0.5,
0.5,
0.098369
],
[
0.5,
0.5,
0.299753
],
[
0.5,
0.5,
0.5
],
[
0.5,
0.5,
0.7002... | [
58,
39,
39,
39,
39,
45,
45,
45,
45,
45
] | [
[
3.452399,
0,
2.1139846923647617e-16
],
[
-2.1139846923647617e-16,
3.452399,
2.1139846923647617e-16
],
[
0,
0,
17.184096
]
] | {
"object": {
"material_id": "mp-1226611",
"formation_energy_per_atom": -0.814988310166666,
"band_gap": 0,
"pretty_formula": "CeY4Rh5",
"e_above_hull": 0.020773968000002,
"elements": "['Ce', 'Rh', 'Y']",
"spacegroup.number": 123
}
} |
[
[
0.820416,
0.000572,
0.816436
],
[
0.179584,
0.999428,
0.183564
],
[
0.442535,
0.257965,
0.204312
],
[
0.557465,
0.742035,
0.795688
],
[
0.878653,
0.73616,
0.124979
],
[
0.121347,
0.26384,
0.875021
],
[
0.208984,
... | [
53,
53,
17,
17,
17,
17,
17,
17
] | [
[
5.990706885568459,
0,
0.5649973361739474
],
[
0.29539717488893635,
5.900872885324944,
2.003659529202365
],
[
0,
0,
8.83965516
]
] | {
"object": {
"material_id": "mp-27729",
"formation_energy_per_atom": -0.6643547600000002,
"band_gap": 1.8148,
"pretty_formula": "ICl3",
"e_above_hull": 0,
"elements": "['Cl', 'I']",
"spacegroup.number": 2
}
} |
[
[
0.5,
0,
0
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0.5
],
[
0,
0.5,
0
],
[
0.492897,
0.687751,
0.251361
],
[
0.212802,
0.816834,
0.969412
],
[
0.215731,
0.257755,
0.530539
],
[
0.715731,
0.742245,
0.96... | [
42,
42,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.352964,
0,
3.2777451142755063e-16
],
[
-2.645258680714351e-16,
4.3200352665863875,
3.0259196622669746
],
[
0,
0,
9.1928156
]
] | {
"object": {
"material_id": "mvc-5828",
"formation_energy_per_atom": -1.4350766068749996,
"band_gap": 0,
"pretty_formula": "MoIrO6",
"e_above_hull": 0.0183095076562498,
"elements": "['Ir', 'Mo', 'O']",
"spacegroup.number": 14
}
} |
[
[
0.125,
0.125,
0.125
],
[
0.625,
0.125,
0.125
],
[
0.125,
0.125,
0.625
],
[
0.125,
0.625,
0.125
],
[
0.5,
0.5,
0.5
],
[
0.75,
0.75,
0.75
],
[
0.8897,
0.330899,
0.8897
],
[
0.3603,
0.3603,
0.9... | [
13,
13,
13,
13,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
4.994472842365505,
0,
2.8835602400000004
],
[
1.6648242807885019,
4.708834153718266,
2.8835602400000004
],
[
0,
0,
5.76712048
]
] | {
"object": {
"material_id": "mp-27719",
"formation_energy_per_atom": -2.653946341428571,
"band_gap": 0,
"pretty_formula": "Al2CuO4",
"e_above_hull": 0.0629600764285669,
"elements": "['Al', 'Cu', 'O']",
"spacegroup.number": 227
}
} |
[
[
0.354675,
0.354675,
0
],
[
0.645325,
0.645325,
0
],
[
0,
0,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.153709,
0.153709,
0
],
[
0.846291,
0.846291,
0
]
] | [
19,
19,
28,
9,
9,
9,
9
] | [
[
3.9084935972037194,
0,
-6.048429464822197
],
[
-0.34010200240990696,
3.893668299603761,
-6.048429464822197
],
[
0,
0,
7.20137634
]
] | {
"object": {
"material_id": "mp-556546",
"formation_energy_per_atom": -2.7425846208571434,
"band_gap": 3.6694,
"pretty_formula": "K2NiF4",
"e_above_hull": 0,
"elements": "['K', 'Ni', 'F']",
"spacegroup.number": 139
}
} |
[
[
0.25,
0.25,
0
],
[
0.75,
0.75,
0
],
[
0.335747,
0.835747,
0.171494
],
[
0.835747,
0.664253,
0.5
],
[
0.164253,
0.335747,
0.5
],
[
0.664253,
0.164253,
0.828506
],
[
0.25,
0.75,
0.5
],
[
0.75,
0.2... | [
55,
55,
55,
55,
55,
55,
25,
25,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
[
8.748349222569356,
0,
-5.803918970561396
],
[
-2.5192585591325236,
8.377765240937906,
-5.803918970561396
],
[
0,
0,
10.49852797
]
] | {
"object": {
"material_id": "mp-27332",
"formation_energy_per_atom": -1.803218259358237,
"band_gap": 2.715,
"pretty_formula": "Cs3MnBr5",
"e_above_hull": 0,
"elements": "['Br', 'Cs', 'Mn']",
"spacegroup.number": 140
}
} |
[
[
0.766618,
0,
0.75
],
[
0.233382,
0,
0.25
],
[
0.69212,
0.5,
0.25
],
[
0.30788,
0.5,
0.75
],
[
0.564088,
0.269415,
0.005582
],
[
0.564088,
0.730585,
0.494418
],
[
0.435912,
0.730585,
0.994418
],
[
0.... | [
65,
65,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8
] | [
[
5.535122,
0,
3.389284720095048e-16
],
[
-3.1450615799592023e-16,
5.136275344285253,
0.5993666491150507
],
[
0,
0,
5.3629928
]
] | {
"object": {
"material_id": "mp-12932",
"formation_energy_per_atom": -3.733039660833333,
"band_gap": 4.018,
"pretty_formula": "TbTaO4",
"e_above_hull": 0,
"elements": "['O', 'Ta', 'Tb']",
"spacegroup.number": 13
}
} |
[
[
0.265852,
0.265852,
0.293898
],
[
0.734148,
0.734148,
0.706102
],
[
0,
0,
0.5
],
[
0.5,
0.5,
0
],
[
0.137247,
0.137247,
0.971055
],
[
0.45523,
0.45523,
0.698216
],
[
0.54477,
0.54477,
0.301784
],
[
... | [
60,
60,
24,
24,
16,
16,
16,
16,
8,
8
] | [
[
6.11105066953743,
0,
0.008789162303083424
],
[
4.972226545356714,
3.552731831605631,
0.008789162303083424
],
[
0,
0,
7.9817341
]
] | {
"object": {
"material_id": "mp-546561",
"formation_energy_per_atom": -2.1838658872500005,
"band_gap": 0,
"pretty_formula": "NdCrS2O",
"e_above_hull": 0.039104739499999,
"elements": "['Cr', 'Nd', 'O', 'S']",
"spacegroup.number": 12
}
} |
[
[
0.375,
0.506106,
0.631106
],
[
0.875,
0.743894,
0.368894
],
[
0.493894,
0.125,
0.868894
],
[
0.256106,
0.625,
0.131106
],
[
0.75,
0.25,
0.5
],
[
0,
0,
0
],
[
0.973751,
0.358822,
0.249476
],
[
0.1093... | [
37,
37,
37,
37,
56,
56,
35,
35,
35,
35,
35,
35,
35,
35
] | [
[
8.29232372204565,
0,
-3.0218120243213895
],
[
-4.062283923346896,
7.2291411687224905,
-3.0218120243213895
],
[
0,
0,
8.82575666
]
] | {
"object": {
"material_id": "mp-1219768",
"formation_energy_per_atom": -2.2532228064285715,
"band_gap": 4.2176,
"pretty_formula": "Rb2BaBr4",
"e_above_hull": 0.0178036058928561,
"elements": "['Ba', 'Br', 'Rb']",
"spacegroup.number": 122
}
} |
[
[
0.25,
0.25,
0.25
],
[
0.75,
0.75,
0.75
],
[
0.5,
0.5,
0.5
],
[
0,
0,
0
],
[
0.81193,
0.18807,
0.18807
],
[
0.18807,
0.81193,
0.81193
],
[
0.18807,
0.81193,
0.18807
],
[
0.81193,
0.18807,
0.8... | [
37,
37,
25,
26,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7
] | [
[
6.149571368492569,
0,
3.550456685000001
],
[
2.0498571228308564,
5.797871488068976,
3.550456685000001
],
[
0,
0,
7.10091337
]
] | {
"object": {
"material_id": "mp-1209571",
"formation_energy_per_atom": -0.2604752589331891,
"band_gap": 0,
"pretty_formula": "Rb2MnFe(CN)6",
"e_above_hull": 0.0717153945312496,
"elements": "['C', 'Fe', 'Mn', 'N', 'Rb']",
"spacegroup.number": 225
}
} |
[
[
0,
0.5,
0.5
],
[
0.5,
0.5,
0
],
[
0.5,
0,
0.5
],
[
0,
0,
0
]
] | [
62,
62,
62,
13
] | [
[
4.848246,
0,
2.968694472689479e-16
],
[
-2.968694472689479e-16,
4.848246,
2.968694472689479e-16
],
[
0,
0,
4.848246
]
] | {
"object": {
"material_id": "mp-11222",
"formation_energy_per_atom": -0.1728852862499996,
"band_gap": 0,
"pretty_formula": "Sm3Al",
"e_above_hull": 0.0294561040624996,
"elements": "['Sm', 'Al']",
"spacegroup.number": 221
}
} |
[
[
0.837466,
0.837466,
0.837466
],
[
0.162534,
0.162534,
0.162534
],
[
0.596436,
0.596436,
0.596436
],
[
0.403564,
0.403564,
0.403564
],
[
0.5,
0.5,
0
],
[
0,
0.5,
0.5
],
[
0.5,
0,
0.5
],
[
0.211114,
... | [
72,
72,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | [
[
5.602357958797138,
0,
0.7074298333729137
],
[
0.6237169595383726,
5.567530139377949,
0.7074298333729137
],
[
0,
0,
5.64684614
]
] | {
"object": {
"material_id": "mp-1105643",
"formation_energy_per_atom": -0.2262974313157892,
"band_gap": 0,
"pretty_formula": "Hf2Be17",
"e_above_hull": 0.0019026751754394,
"elements": "['Be', 'Hf']",
"spacegroup.number": 166
}
} |
[
[
0.501231,
0.75,
0.001231
],
[
0.25,
0.001231,
0.498769
],
[
0.998769,
0.498769,
0.75
],
[
0.49967,
0.25,
0.99967
],
[
0.75,
0.99967,
0.50033
],
[
0.00033,
0.50033,
0.25
],
[
0.503165,
0.496835,
0.496835
]... | [
41,
41,
41,
23,
23,
23,
32,
32
] | [
[
4.995683140530663,
0,
-0.004144858370535087
],
[
-0.004141420857893091,
4.995681423911616,
0.00414485837053459
],
[
0,
0,
4.99568486
]
] | {
"object": {
"material_id": "mp-1220587",
"formation_energy_per_atom": -0.2609665450000005,
"band_gap": 0,
"pretty_formula": "Nb3V3Ge2",
"e_above_hull": 0.0665385108333342,
"elements": "['Ge', 'Nb', 'V']",
"spacegroup.number": 155
}
} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.